MMsINC Database Search


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MMsINC code: MMs03615522

Type: Neutral
Formula: C₂₅H₂₃N₂O+

SMILES:

O(CC)c1ccc(cc1)-c1n(c2[n+](c1)-c1c(CC2)cccc1)-c1ccccc1

InChI:

InChI=1/C25H23N2O/c1-2-28-22-15-12-20(13-16-22)24-18-26-23-11-7-6-8-19(23)14-17-25(26)27(24)21-9-4-3-5-10-21/h3-13,15-16,18H,2,14,17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.855 kcal/mol

Physical Properties
Molecular Weight: 367.472 g/mol	logS: -6.22394	SlogP: 4.91824	Reactive groups: 0

Topological Properties
Globularity: 0.0336936	Sterimol/B1: 3.43362	Sterimol/B2: 3.45641	Sterimol/B3: 3.92645
Sterimol/B4: 8.12214	Sterimol/L: 18.6513

Surface and Volume Properties
Accessible surface: 643.823	Positive charged surface: 415.877	Negative charged surface: 227.946	Volume: 374
Hydrophobic surface: 584.323	Hydrophilic surface: 59.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.